2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid

C27H25FN4O4 — CID 135489398

About 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid

2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid (PubChem CID 135489398) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid
• PubChem CID: 135489398
• Molecular Formula: C27H25FN4O4
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.19
• IUPAC Name: 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid
• SMILES: Cc1ccc(-n2[nH]c(C)c(/N=N/c3cc(F)cc(-c4ccc(C(C)C(=O)O)cc4)c3O)c2=O)cc1C
• InChI: InChI=1S/C27H25FN4O4/c1-14-5-10-21(11-15(14)2)32-26(34)24(17(4)31-32)30-29-23-13-20(28)12-22(25(23)33)19-8-6-18(7-9-19)16(3)27(35)36/h5-13,16,31,33H,1-4H3,(H,35,36)/b30-29+
• InChIKey: KQTYRHKRVAUTGC-QVIHXGFCSA-N
• XLogP: 6.21
• TPSA: 120.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid?

The IUPAC name of 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid (CID 135489398) is 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid?

The canonical SMILES for 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid is Cc1ccc(-n2[nH]c(C)c(/N=N/c3cc(F)cc(-c4ccc(C(C)C(=O)O)cc4)c3O)c2=O)cc1C.

What is the InChIKey of 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid?

The InChIKey is KQTYRHKRVAUTGC-QVIHXGFCSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-14-5-10-21(11-15(14)2)32-26(34)24(17(4)31-32)30-29-23-13-20(28)12-22(25(23)33)19-8-6-18(7-9-19)16(3)27(35)36/h5-13,16,31,33H,1-4H3,(H,35,36)/b30-29+.

What are the key properties of 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid?

2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid has a molecular weight of 488.52 g/mol, XLogP of 6.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-fluoro-2-hydroxyphenyl]phenyl]propanoic acid is sourced from PubChem (CID 135489398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).